ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate

C21H25N3O3 — CID 113111099

IUPACethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccccc2C)CC1
InChIInChI=1S/C21H25N3O3/c1-3-27-20(25)17-9-5-6-10-18(17)22-21(26)24-14-12-23(13-15-24)19-11-7-4-8-16(19)2/h4-11H,3,12-15H2,1-2H3,(H,22,26)
InChIKeyWJJAZCUBFVHQRA-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.53
Rot. Bonds4

About ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate

ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 113111099) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID113111099
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Nameethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccccc2C)CC1
InChIInChI=1S/C21H25N3O3/c1-3-27-20(25)17-9-5-6-10-18(17)22-21(26)24-14-12-23(13-15-24)19-11-7-4-8-16(19)2/h4-11H,3,12-15H2,1-2H3,(H,22,26)
InChIKeyWJJAZCUBFVHQRA-UHFFFAOYSA-N
XLogP3.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[(2-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111137
ethyl 2-[4-[(2,4,6-trimethylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112479
ethyl 2-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104471
ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate
CID 113110699
ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111246
methyl 2-[4-[(2-ethoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113699
ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113108045
ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate
CID 113109673
methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113112107
ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate
CID 50952968
ethyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 8703709
methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111065

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate (CID 113111099) is ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccccc2C)CC1.
What is the InChIKey of ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is WJJAZCUBFVHQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-3-27-20(25)17-9-5-6-10-18(17)22-21(26)24-14-12-23(13-15-24)19-11-7-4-8-16(19)2/h4-11H,3,12-15H2,1-2H3,(H,22,26).
What are the key properties of ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate?
ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 113111099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).